| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077744
Max Phase: Preclinical
Molecular Formula: C33H70N6O2
Molecular Weight: 582.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN
Standard InChI: InChI=1S/C33H70N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-32(40)38-29-17-16-22-31(35)33(41)39-30-21-28-37-26-19-18-25-36-27-20-24-34/h31,36-37H,2-30,34-35H2,1H3,(H,38,40)(H,39,41)
Standard InChI Key: BAWGEGUBCJFBML-UHFFFAOYSA-N
Associated Targets(Human)
L3.6pl 223 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 582.96 | Molecular Weight (Monoisotopic): 582.5560 | AlogP: 5.29 | #Rotatable Bonds: 33 |
| Polar Surface Area: 134.30 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.74 | CX LogP: 4.62 | CX LogD: -2.96 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.06 | Np Likeness Score: 0.07 |
References
| 1. Dobrovolskaite A, Gardner RA, Delcros JG, Phanstiel O.. (2022) Development of Polyamine Lassos as Polyamine Transport Inhibitors., 13 (2.0): [PMID:35178189] [10.1021/acsmedchemlett.1c00557] |
Source
Source(1):